A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes

Qing Jiang Pan; Xin Zhou; Hong Xing Zhang; Hong Gang Fu

doi:10.1016/j.cplett.2008.01.001

A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes

Qing Jiang Pan
, Xin Zhou
, Hong Xing Zhang^*
, Hong Gang Fu

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

The structures of heterobinuclear complex, [Au^IPt^II(CN)₂(PH₂CH₂PH₂)₂]⁺ (2), in the ground and lowest-energy triplet excited states were optimized by the MP2 and unrestricted MP2 methods, respectively. The metal-localized transition shortens the Au-Pt distance about 0.321 Å in the excited state with respect to 2.912 Å one in the ground state. This is further evident in the calculated stretching frequencies and bond orders of Au-Pt. The experimental absorption spectra are well reproduced by the time-dependent density functional theory (TD-DFT) calculations. The present investigation was compared with the previous results of the homobinuclear [Au₂^I (PH₂ CH₂ PH₂)₂]^{2 +} (1) and trans - [Pt₂^II (CN)₄ (PH₂ CH₂ PH₂)₂] (3).

Original language	English
Pages (from-to)	7-12
Number of pages	6
Journal	Chemical Physics Letters
Volume	453
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.01.001
State	Published - 20 Aug 2008
Externally published	Yes

Access to Document

10.1016/j.cplett.2008.01.001

Cite this

@article{a4011bb0b179418f9fe0d87f4f6fd977,

title = "A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes",

abstract = "The structures of heterobinuclear complex, [AuIPtII(CN)2(PH2CH2PH2)2]+ (2), in the ground and lowest-energy triplet excited states were optimized by the MP2 and unrestricted MP2 methods, respectively. The metal-localized transition shortens the Au-Pt distance about 0.321 {\AA} in the excited state with respect to 2.912 {\AA} one in the ground state. This is further evident in the calculated stretching frequencies and bond orders of Au-Pt. The experimental absorption spectra are well reproduced by the time-dependent density functional theory (TD-DFT) calculations. The present investigation was compared with the previous results of the homobinuclear [Au2I (PH2 CH2 PH2)2]2 + (1) and trans - [Pt2II (CN)4 (PH2 CH2 PH2)2] (3).",

author = "Pan, \{Qing Jiang\} and Xin Zhou and Zhang, \{Hong Xing\} and Fu, \{Hong Gang\}",

year = "2008",

month = aug,

day = "20",

doi = "10.1016/j.cplett.2008.01.001",

language = "英语",

volume = "453",

pages = "7--12",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

}

A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes. / Pan, Qing Jiang; Zhou, Xin; Zhang, Hong Xing et al.
In: Chemical Physics Letters, Vol. 453, No. 1-3, 20.08.2008, p. 7-12.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands

T2 - Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes

AU - Pan, Qing Jiang

AU - Zhou, Xin

AU - Zhang, Hong Xing

AU - Fu, Hong Gang

PY - 2008/8/20

Y1 - 2008/8/20

N2 - The structures of heterobinuclear complex, [AuIPtII(CN)2(PH2CH2PH2)2]+ (2), in the ground and lowest-energy triplet excited states were optimized by the MP2 and unrestricted MP2 methods, respectively. The metal-localized transition shortens the Au-Pt distance about 0.321 Å in the excited state with respect to 2.912 Å one in the ground state. This is further evident in the calculated stretching frequencies and bond orders of Au-Pt. The experimental absorption spectra are well reproduced by the time-dependent density functional theory (TD-DFT) calculations. The present investigation was compared with the previous results of the homobinuclear [Au2I (PH2 CH2 PH2)2]2 + (1) and trans - [Pt2II (CN)4 (PH2 CH2 PH2)2] (3).

AB - The structures of heterobinuclear complex, [AuIPtII(CN)2(PH2CH2PH2)2]+ (2), in the ground and lowest-energy triplet excited states were optimized by the MP2 and unrestricted MP2 methods, respectively. The metal-localized transition shortens the Au-Pt distance about 0.321 Å in the excited state with respect to 2.912 Å one in the ground state. This is further evident in the calculated stretching frequencies and bond orders of Au-Pt. The experimental absorption spectra are well reproduced by the time-dependent density functional theory (TD-DFT) calculations. The present investigation was compared with the previous results of the homobinuclear [Au2I (PH2 CH2 PH2)2]2 + (1) and trans - [Pt2II (CN)4 (PH2 CH2 PH2)2] (3).

UR - https://www.scopus.com/pages/publications/39149132810

U2 - 10.1016/j.cplett.2008.01.001

DO - 10.1016/j.cplett.2008.01.001

M3 - 文章

AN - SCOPUS:39149132810

SN - 0009-2614

VL - 453

SP - 7

EP - 12

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

A theoretical probe on the ground- and excited-state properties of heterobinuclear Au-Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au-Au and Pt-Pt complexes

Abstract

Access to Document

Other files and links

Fingerprint

Cite this